General Information of the Compound
Compound ID
CP0496795
Compound Name
N-(3-chloro-6-methoxypyridin-2-yl)-7-(2-morpholin-4-ylethoxy)-5-propan-2-yloxyquinazolin-4-amine
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Structure
Formula
C23H28ClN5O4
Molecular Weight
473.961
Canonical SMILES
COc1ccc(Cl)c(Nc2ncnc3cc(OCCN4CCOCC4)cc(OC(C)C)c23)n1
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InChI
InChI=1S/C23H28ClN5O4/c1-15(2)33-19-13-16(32-11-8-29-6-9-31-10-7-29)12-18-21(19)23(26-14-25-18)28-22-17(24)4-5-20(27-22)30-3/h4-5,12-15H,6-11H2,1-3H3,(H,25,26,27,28)
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InChIKey
BVMJUIRDTBOZNY-UHFFFAOYSA-N
Physicochemical Property
logP
3.9286
Rotatable Bonds
9
Heavy Atom Count
33
Polar Areas
90.86
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
Complexity
33

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 44405755
ChEMBL ID
CHEMBL425209
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00879, Proto-oncogene tyrosine-protein kinase Src
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
IC50 = 120 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 20 nM